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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools.

Søren Smidstrup1, Troels Markussen, Pieter Vancraeyveld

  • 1Synopsys Denmark, Fruebjergvej 3, Postbox 4, DK-2100 Copenhagen, Denmark.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 31, 2019
PubMed
Summary

QuantumATK is a versatile atomic-scale modeling software. It integrates various simulation engines for electronic structure, transport, and material properties, enabling complex multi-model workflows.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Chemistry

Background:

  • QuantumATK is a comprehensive suite of atomic-scale modeling tools.
  • Developed since 2003, it combines professional engineering with academic research insights.
  • Previous work has detailed specific modules, but a general overview is needed.

Purpose of the Study:

  • To provide a general overview of the QuantumATK platform.
  • To highlight the integration of diverse simulation engines.
  • To showcase advanced modules and their applications.

Main Methods:

  • Utilizes density functional theory (DFT) and tight-binding Hamiltonians for electronic structure.
  • Employs plane-wave or linear combination of atomic orbitals (LCAO) basis sets for DFT.
  • Incorporates bonded and reactive empirical force fields.

Main Results:

  • Demonstrates seamless integration of simulation engines for complex workflows.
  • Presents applications including phonon-limited mobility, electron transport, ion dynamics, and band gap calculations.
  • Includes implementation details not previously published.

Conclusions:

  • QuantumATK offers a powerful, integrated platform for atomic-scale simulations.
  • Its diverse modules and seamless integration facilitate advanced materials research.
  • The tool enables accurate modeling across various physical phenomena.